| SpectraBase Compound ID | GdcFbQSJL6l |
|---|---|
| InChI | InChI=1S/C10H15BrN5O13P3/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/p-4/t3-,5-,6-,9-/m0/s1 |
| InChIKey | LCZVPLYBALAJNJ-GIMIYPNGSA-J |
| Mol Weight | 582.05 g/mol |
| Molecular Formula | C10H11BrN5O13P3 |
| Exact Mass | 580.874959 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JqrEApbbB13 |
|---|---|
| Name | 2-Bromo-adenosine-5'-triphosphate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 580.874959415 u |
| Formula | C10H11BrN5O13P3 |
| InChI | InChI=1S/C10H15BrN5O13P3/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/p-4/t3-,5-,6-,9-/m0/s1 |
| InChIKey | LCZVPLYBALAJNJ-GIMIYPNGSA-J |
| Molecular Weight | 582.045 g/mol |
| SMILES | C(OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@]1([C@@]([C@@]([C@@](N2C=3N=C(N=C(C3N=C2)N)Br)(O1)[H])(O)[H])(O)[H])[H] |